[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate

C36H43BrN6O10 — CID 153298874

IUPAC[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)COCCOCCN)cc12
InChIInChI=1S/C36H43BrN6O10/c1-19-4-7-28(37)39-34(19)40-35(47)24-13-36(3)14-27(36)43(24)29(45)15-42-23-6-5-21(12-22(23)31(41-42)20(2)44)52-25-16-50-33-26(17-51-32(25)33)53-30(46)18-49-11-10-48-9-8-38/h4-7,12,24-27,32-33H,8-11,13-18,38H2,1-3H3,(H,39,40,47)/t24-,25+,26+,27+,32+,33+,36-/m0/s1
InChIKeyBJHPXDWETPVWIW-ZNMAWJBLSA-N
MW799.68 g/mol
LogP2.17
Rot. Bonds15

About [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate

[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate (PubChem CID 153298874) has the molecular formula C36H43BrN6O10 and a molecular weight of 799.68 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate
PubChem CID153298874
Molecular FormulaC36H43BrN6O10
Molecular Weight799.68 g/mol
Exact Mass798.22
IUPAC Name[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)COCCOCCN)cc12
InChIInChI=1S/C36H43BrN6O10/c1-19-4-7-28(37)39-34(19)40-35(47)24-13-36(3)14-27(36)43(24)29(45)15-42-23-6-5-21(12-22(23)31(41-42)20(2)44)52-25-16-50-33-26(17-51-32(25)33)53-30(46)18-49-11-10-48-9-8-38/h4-7,12,24-27,32-33H,8-11,13-18,38H2,1-3H3,(H,39,40,47)/t24-,25+,26+,27+,32+,33+,36-/m0/s1
InChIKeyBJHPXDWETPVWIW-ZNMAWJBLSA-N
XLogP2.17
TPSA195.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.68
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate?
The IUPAC name of [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate (CID 153298874) is [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate?
The canonical SMILES for [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)COCCOCCN)cc12.
What is the InChIKey of [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate?
The InChIKey is BJHPXDWETPVWIW-ZNMAWJBLSA-N. The full InChI is InChI=1S/C36H43BrN6O10/c1-19-4-7-28(37)39-34(19)40-35(47)24-13-36(3)14-27(36)43(24)29(45)15-42-23-6-5-21(12-22(23)31(41-42)20(2)44)52-25-16-50-33-26(17-51-32(25)33)53-30(46)18-49-11-10-48-9-8-38/h4-7,12,24-27,32-33H,8-11,13-18,38H2,1-3H3,(H,39,40,47)/t24-,25+,26+,27+,32+,33+,36-/m0/s1.
What are the key properties of [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate?
[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate has a molecular weight of 799.68 g/mol, XLogP of 2.17, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate is sourced from PubChem (CID 153298874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).